CAS RN: 1039455-84-9
COTI-2
Product Availability
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7 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250626 | 100mg | Out of stock | Inquiry | ||
| Batchno.20260525 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20250117 | 1mg | In stock | Shanghai | Inquiry | |
| Batchno.20250421 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250918 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20250819 | 5mg | In stock | Shanghai | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250501 | 5mg / 25mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1039455-84-9
- Purity/Analytical Methods: >99.0%
1039455-84-9 / N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-pyridin-2-ylpiperazine-1-carbothioamide
N-[(Z)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-pyridin-2-ylpiperazine-1-carbothioamide | COTI-2? | SCHEMBL732436
Basic Information
CAS
1039455-84-9
Multi CAS
Yes
Molecular Formula
C19H22N6S
Molecular Weight
366.500000
Exact Mass
366.162666
SMILES
C1CC2=C(/C(=N/NC(=S)N3CCN(CC3)C4=CC=CC=N4)/C1)N=CC=C2
InChI
InChI=1S/C19H22N6S/c26-19(23-22-16-7-3-5-15-6-4-10-21-18(15)16)25-13-11-24(12-14-25)17-8-1-2-9-20-17/h1-2,4,6,8-10H,3,5,7,11-14H2,(H,23,26)/b22-16-
InChIKey
UTDAKQMBNSHJJB-JWGURIENSA-N
Synonyms
N-[(Z)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-pyridin-2-ylpiperazine-1-carbothioamide
COTI-2?
SCHEMBL732436
N'-(6,7-Dihydroquinolin-8(5H)-ylidene)-4-(pyridin-2-yl)piperazine-1-carbothiohydrazide
s8580
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
107.47
TPSA
56.65
LogP / Solubility
WLOGP
2.21
MLOGP
1.97
XLogP3
2.5
Consensus LogP
2.23
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1039726-31-2 D-Tyrosinamide, 4-chloro-N-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-L-phenylalanyl-D-cysteinyl-4-[[[(4S)-hexahydro-2,6-dioxo-4-pyrimidinyl]carbonyl]amino]-L-phenylalanyl-4-[(aminocarbonyl)amino]-D-phenylalanyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1039726-31-2.gif)
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